Calculation of Electronic Circular Dichroism Spectra with Time-Dependent Double-Hybrid Density Functional Theory

2009 ◽  
Vol 113 (4) ◽  
pp. 767-776 ◽  
Author(s):  
Lars Goerigk ◽  
Stefan Grimme
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Density Functional ◽  
Time Dependent ◽  
Hybrid Density Functional Theory ◽  
Circular Dichroism Spectra ◽  
Functional Theory ◽  
Electronic Circular Dichroism ◽  
Circular Dichroïsm ◽  
Hybrid Density Functional

Revising the Absolute Configurations of Coatlines via Density Functional Theory Calculations of Electronic Circular Dichroism Spectra

Chirality ◽  
2012 ◽  
Vol 25 (3) ◽  
pp. 180-184 ◽  
Author(s):  
Gregory Genta-Jouve ◽  
Lionel Weinberg ◽  
Vincent Cocandeau ◽  
Yannick Maestro ◽  
Olivier Paul Thomas ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Circular Dichroism Spectra ◽  
Functional Theory ◽  
Electronic Circular Dichroism ◽  
The Absolute ◽  
Circular Dichroïsm

Simulations of circular dichroism spectra of a pair of diterpene enantiomers by time-dependent density functional theory

2011 ◽  
Vol 517 (1-3) ◽  
pp. 51-54 ◽  
Author(s):  
Chih-Chuang Liaw ◽  
Jia-Lin Chang ◽  
Shou-Fong Chen ◽  
Jhih-Hong Huang ◽  
Jyun-Fu Sie ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Density Functional ◽  
Time Dependent ◽  
Circular Dichroism Spectra ◽  
Functional Theory ◽  
Circular Dichroïsm ◽  
Dependent Density
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